Crystallography Open Database

Information card for entry 1557430

Preview

Coordinates	1557430.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C228 H104 B4 Cl4 F96 N12 O2 Pd2
Calculated formula	C228 H104 B4 Cl4 F96 N12 O2 Pd2
Title of publication	Non-covalent allosteric regulation of capsule catalysis
Authors of publication	Martí-Centelles, Vicente; Spicer, Rebecca L.; Lusby, Paul J.
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	12
Pages of publication	3236 - 3240
a	40.6116 ± 0.0006 Å
b	14.3027 ± 0.0002 Å
c	43.1791 ± 0.0009 Å
α	90°
β	108.163 ± 0.002°
γ	90°
Cell volume	23831.1 ± 0.7 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 ± 0.1 K
Number of distinct elements	8
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.103
Residual factor for significantly intense reflections	0.0936
Weighted residual factors for significantly intense reflections	0.2484
Weighted residual factors for all reflections included in the refinement	0.2569
Goodness-of-fit parameter for all reflections included in the refinement	1.103
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
257418 (current)	2020-10-06	cif/ Updating files of 1557430 Original log message: Adding full bibliography for 1557430.cif.	1557430.cif
250262	2020-04-05	cif/ Updating files of 1557430 Original log message: Adding full bibliography for 1557430.cif.	1557430.cif
248633	2020-03-03	cif/ Adding structures of 1557430 via cif-deposit CGI script.	1557430.cif